2-(morpholin-4-ylmethyl)-4-[4-(pyridin-3-yl)pyrimidin-2-yl]-1,4-oxazepane

• ChemBase编号: 683234
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nc(c2cnccc2)ccn1)N1CC(OCCC1)CN1CCOCC1
• Canonical SMILES: O1CCN(CC1)CC1OCCCN(C1)c1nccc(n1)c1cccnc1
• InChI: InChI=1S/C19H25N5O2/c1-3-16(13-20-5-1)18-4-6-21-19(22-18)24-7-2-10-26-17(15-24)14-23-8-11-25-12-9-23/h1,3-6,13,17H,2,7-12,14-15H2
• InChIKey: GAHQLNYNYJEPJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-ylmethyl)-4-[4-(pyridin-3-yl)pyrimidin-2-yl]-1,4-oxazepane
• IUPAC传统名: 2-(morpholin-4-ylmethyl)-4-[4-(pyridin-3-yl)pyrimidin-2-yl]-1,4-oxazepane
• 别名: 2-(4-morpholinylmethyl)-4-[4-(3-pyridinyl)-2-pyrimidinyl]-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.4811618
• LogD (pH = 7.4): 1.3210716
• Log P: 1.3533391
• 摩尔折射率: 100.4079 cm^3
• 极化性: 39.600574 Å^3
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.18
• LOG S: -1.54
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 4